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- W2003594485 abstract "The title theory is developed by combining the Herman–Kluk semiclassical theory for adiabatic propagation on single potential-energy surface and the semiclassical Zhu–Nakamura theory for nonadiabatic transition. The formulation with use of natural mathematical principles leads to a quite simple expression for the propagator based on classical trajectories and simple formulas are derived for overall adiabatic and nonadiabatic processes. The theory is applied to electronically nonadiabatic photodissociation processes: a one-dimensional problem of H2+ in a cw (continuous wave) laser field and a two-dimensional model problem of H2O in a cw laser field. The theory is found to work well for the propagation duration of several molecular vibrational periods and wide energy range. Although the formulation is made for the case of laser induced nonadiabatic processes, it is straightforwardly applicable to ordinary electronically nonadiabatic chemical dynamics." @default.
- W2003594485 created "2016-06-24" @default.
- W2003594485 creator A5006451525 @default.
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- W2003594485 date "2004-04-29" @default.
- W2003594485 modified "2023-09-23" @default.
- W2003594485 title "Semiclassical theory of electronically nonadiabatic chemical dynamics: Incorporation of the Zhu–Nakamura theory into the frozen Gaussian propagation method" @default.
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- W2003594485 doi "https://doi.org/10.1063/1.1687679" @default.
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